methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate

C20H12F6O4S2 — CID 2740354

IUPACmethyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F6O4S2/c1-30-18(27)15-16(32(28,29)13-9-7-12(8-10-13)19(21,22)23)14(11-5-3-2-4-6-11)17(31-15)20(24,25)26/h2-10H,1H3
InChIKeyCGPINBFEMWAPAQ-UHFFFAOYSA-N
MW494.43 g/mol
LogP6.07
Rot. Bonds4

About methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate

methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate (PubChem CID 2740354) has the molecular formula C20H12F6O4S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate
PubChem CID2740354
Molecular FormulaC20H12F6O4S2
Molecular Weight494.43 g/mol
Exact Mass494.01
IUPAC Namemethyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F6O4S2/c1-30-18(27)15-16(32(28,29)13-9-7-12(8-10-13)19(21,22)23)14(11-5-3-2-4-6-11)17(31-15)20(24,25)26/h2-10H,1H3
InChIKeyCGPINBFEMWAPAQ-UHFFFAOYSA-N
XLogP6.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate (CID 2740354) is methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate is COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate?
The InChIKey is CGPINBFEMWAPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6O4S2/c1-30-18(27)15-16(32(28,29)13-9-7-12(8-10-13)19(21,22)23)14(11-5-3-2-4-6-11)17(31-15)20(24,25)26/h2-10H,1H3.
What are the key properties of methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate?
methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 2740354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).